Materials Data on Na3SO4F by Materials Project

Abstract

Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are one shorter (2.44 Å) and one longer (2.50 Å) Na–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. F1- is bonded to six equivalent Na1+ atoms to form corner-sharing FNa6 octahedra. The corner-sharing octahedral tilt angles are 1°.